(Q84684181)

English

New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening

scientific article published on 09 October 2009

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scholarly article

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening (English)

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Mycobacterium tuberculosis

1 reference

based on heuristic

inferred from title

virtual screening

1 reference

based on heuristic

inferred from title

Stanislav Miertuš

3

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

author name string

Ashutosh Kumar

1

1 reference

Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Mohammad Imran Siddiqi

2

1 reference

Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

publication date

9 October 2009

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Journal of Molecular Modeling

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9 February 2020

16

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

4

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Europe PubMed Central

PubMed publication ID

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9 February 2020

693-712

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Nanomolar Competitive Inhibitors ofMycobacterium tuberculosis andStreptomyces coelicolor Type II Dehydroquinase

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Development and experimental validation of a docking strategy for the generation of kinase-targeted libraries

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Rational design, synthesis, and evaluation of nanomolar type II dehydroquinase inhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Virtual screening of biogenic amine-binding G-protein coupled receptors: comparative evaluation of protein- and ligand-based virtual screening protocols

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computer-based de novo design of drug-like molecules

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evidence from kinetic isotope studies for an enolate intermediate in the mechanism of type II dehydroquinases

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A Computer Program for Classifying Plants

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

ZINC--a free database of commercially available compounds for virtual screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Similarity-based virtual screening using 2D fingerprints

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Navigating chemical space for biology and medicine

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Nanomolar inhibition of type II dehydroquinase based on the enolate reaction mechanism

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

How many leads from HTS?

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

3-D pharmacophores in drug discovery

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A critical assessment of docking programs and scoring functions

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Knowledge based identification of potent antitubercular compounds using structure based virtual screening and structure interaction fingerprints

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Parallel solid-phase synthesis and evaluation of inhibitors of Streptomyces coelicolor type II dehydroquinase

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The Mycobacterium tuberculosis shikimate pathway genes: evolutionary relationship between biosynthetic and catabolic 3-dehydroquinases

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A general and fast scoring function for protein-ligand interactions: a simplified potential approach.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure-based design, synthesis, and biological evaluation of inhibitors of Mycobacterium tuberculosis type II dehydroquinase

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Rational design of new bifunctional inhibitors of type II dehydroquinase

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The role of quantitative structure--activity relationships (QSAR) in biomolecular discovery.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structural Determination of Paraffin Boiling Points

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The art and practice of structure-based drug design: A molecular modeling perspective

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Virtual screening and fast automated docking methods.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The shikimate pathway--a metabolic tree with many branches

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Selective Inhibition of Type II Dehydroquinases

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Design, synthesis and evaluation of bifunctional inhibitors of type II dehydroquinase.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Progress in type II dehydroquinase inhibitors: from concept to practice

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Integration of virtual and high-throughput screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Virtual screening against Mycobacterium tuberculosis dihydrofolate reductase: suggested workflow for compound prioritization using structure interaction fingerprints

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Recent developments in focused library design: targeting gene-families

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The structure and mechanism of the type II dehydroquinase from Streptomyces coelicolor

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Consensus scoring for ligand/protein interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

(1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid: the fluoro analogue of the enolate intermediate in the reaction catalyzed by type II dehydroquinases.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hit and lead generation: beyond high-throughput screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Benchmarking sets for molecular docking

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The two types of 3-dehydroquinase have distinct structures but catalyze the same overall reaction

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Vinyl fluoride as an isoelectronic replacement for an enolate anion: inhibition of type II dehydroquinases

1 reference

https://pubmed.ncbi.nlm.nih.gov/19816720

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S00894-009-0595-X

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19816720%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

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